Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 52 16 2321 916 152 Max 98 53 17 2324 925 154 Sum 3521 1901 577 83603 33223 5487 bravais-lattice index = 14 lattice parameter (alat) = 11.6709 a.u. unit-cell volume = 845.4224 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.670948 celldm(2)= 1.000000 celldm(3)= 0.531809 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.531809 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.880376 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2350470), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4700939), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7051409), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9401879), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2350470), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4700939), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7051409), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9401879), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2350470), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4700939), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7051409), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9401879), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2350470), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4700939), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7051409), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9401879), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2350470), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4700939), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7051409), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9401879), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2350470), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4700939), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7051409), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9401879), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 83603 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 33223 G-vectors FFT dimensions: ( 50, 50, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 248, 108) NL pseudopotentials 0.49 Mb ( 124, 260) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2324) G-vector shells 0.01 Mb ( 1079) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 248, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.86 Mb ( 260, 2, 108) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 89.99391, renormalised to 90.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.5 secs total energy = -868.84513092 Ry Harris-Foulkes estimate = -869.67958352 Ry estimated scf accuracy < 1.10710044 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.3 total cpu time spent up to now is 20.9 secs total energy = -869.07576023 Ry Harris-Foulkes estimate = -869.75031021 Ry estimated scf accuracy < 1.40822591 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.7 secs total energy = -869.34612284 Ry Harris-Foulkes estimate = -869.37870516 Ry estimated scf accuracy < 0.06931458 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-05, avg # of iterations = 3.7 total cpu time spent up to now is 37.7 secs total energy = -869.36390158 Ry Harris-Foulkes estimate = -869.37134214 Ry estimated scf accuracy < 0.02133364 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 3.6 total cpu time spent up to now is 45.7 secs total energy = -869.36759735 Ry Harris-Foulkes estimate = -869.36777246 Ry estimated scf accuracy < 0.00057172 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 5.4 total cpu time spent up to now is 56.1 secs total energy = -869.36772885 Ry Harris-Foulkes estimate = -869.36773758 Ry estimated scf accuracy < 0.00002047 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 3.5 total cpu time spent up to now is 64.3 secs total energy = -869.36773372 Ry Harris-Foulkes estimate = -869.36773377 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 3.8 total cpu time spent up to now is 74.5 secs total energy = -869.36773389 Ry Harris-Foulkes estimate = -869.36773394 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.5 total cpu time spent up to now is 81.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4157 PWs) bands (ev): -48.5799 -48.5799 -48.5408 -48.5408 -48.5298 -48.5298 -48.5298 -48.5298 -48.2190 -48.2190 -48.1989 -48.1989 -21.5113 -21.5113 -21.4891 -21.4891 -21.4842 -21.4842 -21.4731 -21.4731 -21.1611 -21.1611 -21.0357 -21.0357 -13.1475 -13.1475 -13.1346 -13.1346 -13.0559 -13.0559 -12.9291 -12.9291 -12.8180 -12.8180 -12.7875 -12.7875 -12.7832 -12.7832 -12.6624 -12.6624 -12.4749 -12.4749 -12.3658 -12.3658 -12.1375 -12.1375 -12.0804 -12.0804 7.2716 7.2716 9.4504 9.4504 11.6229 11.6229 11.7507 11.7507 13.2058 13.2058 13.3730 13.3730 14.4580 14.4580 14.7322 14.7322 14.7500 14.7500 15.3628 15.3628 15.3749 15.3749 15.4324 15.4324 16.3825 16.3825 16.4044 16.4044 16.5204 16.5204 17.0863 17.0863 17.6192 17.6192 17.6414 17.6414 17.6456 17.6456 17.7694 17.7694 18.9848 18.9848 19.5515 19.5515 19.6116 19.6116 19.8910 19.8910 21.0784 21.0784 21.1294 21.1294 21.2831 21.2831 21.6255 21.6255 21.6960 21.6960 22.2801 22.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2350 ( 4197 PWs) bands (ev): -48.5759 -48.5759 -48.5396 -48.5396 -48.5286 -48.5286 -48.5285 -48.5285 -48.2178 -48.2178 -48.2005 -48.2005 -21.5035 -21.5035 -21.4947 -21.4947 -21.4910 -21.4910 -21.4776 -21.4776 -21.1681 -21.1681 -21.0546 -21.0546 -13.1516 -13.1516 -13.1140 -13.1140 -13.0914 -13.0914 -12.9579 -12.9579 -12.8265 -12.8265 -12.8184 -12.8184 -12.8023 -12.8023 -12.6690 -12.6690 -12.4199 -12.4199 -12.3587 -12.3587 -12.1748 -12.1748 -12.1362 -12.1362 7.5455 7.5455 9.4740 9.4740 11.8126 11.8126 11.9254 11.9254 13.2935 13.2935 13.4661 13.4661 14.4412 14.4412 14.7935 14.7935 14.8440 14.8440 15.3113 15.3113 15.3962 15.3962 15.4817 15.4817 16.1492 16.1492 16.1932 16.1932 16.4917 16.4917 16.7508 16.7508 16.8834 16.8834 17.2796 17.2796 17.3322 17.3322 18.3190 18.3190 19.0669 19.0669 19.8950 19.8950 20.1932 20.1932 20.2884 20.2884 20.5789 20.5789 20.6084 20.6084 21.3541 21.3541 21.6660 21.6660 22.0017 22.0017 22.1046 22.1050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4701 ( 4201 PWs) bands (ev): -48.5661 -48.5661 -48.5364 -48.5364 -48.5254 -48.5254 -48.5254 -48.5254 -48.2147 -48.2147 -48.2044 -48.2044 -21.5077 -21.5077 -21.5072 -21.5072 -21.4877 -21.4877 -21.4804 -21.4804 -21.1841 -21.1841 -21.1043 -21.1043 -13.1923 -13.1923 -13.1659 -13.1659 -13.0615 -13.0615 -12.9965 -12.9965 -12.8665 -12.8665 -12.8521 -12.8521 -12.8127 -12.8127 -12.6843 -12.6843 -12.3809 -12.3809 -12.3401 -12.3401 -12.2651 -12.2651 -12.2388 -12.2388 8.2998 8.2998 9.4394 9.4394 12.2570 12.2570 12.3483 12.3483 13.3341 13.3341 13.7323 13.7323 14.0905 14.0905 14.6504 14.6504 14.8109 14.8109 14.8250 14.8250 15.5319 15.5319 15.6511 15.6511 15.9954 15.9954 16.0277 16.0277 16.2370 16.2370 16.8415 16.8415 16.9374 16.9374 17.2890 17.2890 17.3523 17.3523 17.6191 17.6191 19.0597 19.0597 19.3765 19.3765 19.8192 19.8192 20.3028 20.3028 20.4207 20.4207 21.4616 21.4616 21.5938 21.5938 21.6859 21.6859 21.8439 21.8439 21.9143 21.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7051 ( 4157 PWs) bands (ev): -48.5558 -48.5558 -48.5332 -48.5332 -48.5221 -48.5221 -48.5221 -48.5221 -48.2115 -48.2115 -48.2087 -48.2087 -21.5232 -21.5232 -21.5205 -21.5205 -21.4978 -21.4978 -21.4489 -21.4489 -21.2001 -21.2001 -21.1623 -21.1623 -13.2920 -13.2920 -13.1932 -13.1932 -13.0099 -13.0099 -12.9879 -12.9879 -12.9199 -12.9199 -12.8499 -12.8499 -12.8219 -12.8219 -12.6615 -12.6615 -12.5184 -12.5184 -12.4264 -12.4264 -12.2511 -12.2511 -12.2485 -12.2485 9.3088 9.3088 9.3258 9.3258 12.5829 12.5829 12.7083 12.7083 12.8155 12.8155 13.6281 13.6281 14.0836 14.0836 14.3064 14.3064 14.3517 14.3517 14.5856 14.5856 15.5443 15.5443 15.6419 15.6419 16.2790 16.2790 16.3728 16.3728 16.6650 16.6650 16.7215 16.7215 16.8367 16.8367 17.8161 17.8161 17.9124 17.9124 18.4871 18.4871 18.5148 18.5148 18.7560 18.7560 19.1549 19.1549 19.4964 19.4964 20.0894 20.0894 20.2572 20.2572 21.3996 21.3996 22.4886 22.4887 22.5279 22.5279 22.8230 22.8232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9462 0.9462 0.6976 0.6976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9402 ( 4118 PWs) bands (ev): -48.5515 -48.5515 -48.5318 -48.5318 -48.5208 -48.5208 -48.5208 -48.5208 -48.2105 -48.2105 -48.2101 -48.2101 -21.5297 -21.5297 -21.5258 -21.5258 -21.5019 -21.5019 -21.4311 -21.4311 -21.2066 -21.2066 -21.1910 -21.1910 -13.3313 -13.3313 -13.2080 -13.2080 -12.9904 -12.9904 -12.9631 -12.9631 -12.9424 -12.9424 -12.8483 -12.8483 -12.8244 -12.8244 -12.6035 -12.6035 -12.5824 -12.5824 -12.5461 -12.5461 -12.2408 -12.2408 -12.2300 -12.2300 9.2369 9.2369 10.0009 10.0009 11.9979 11.9979 12.8650 12.8650 13.0746 13.0746 13.4427 13.4427 13.8236 13.8236 14.0168 14.0168 14.1638 14.1638 15.1950 15.1950 15.4383 15.4383 15.5113 15.5113 16.4251 16.4251 16.4773 16.4773 16.6546 16.6546 16.7212 16.7212 17.2131 17.2131 18.3459 18.3459 18.3575 18.3575 18.4098 18.4098 18.6591 18.6591 18.8248 18.8248 19.1436 19.1436 19.2076 19.2076 19.2808 19.2808 19.3315 19.3315 22.1658 22.1658 22.9602 22.9604 23.0097 23.0107 23.0220 23.0513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4155 PWs) bands (ev): -48.5741 -48.5741 -48.5458 -48.5458 -48.5309 -48.5309 -48.5302 -48.5302 -48.2157 -48.2157 -48.2014 -48.2014 -21.5166 -21.5166 -21.5044 -21.5044 -21.4762 -21.4762 -21.4615 -21.4615 -21.1424 -21.1424 -21.0534 -21.0534 -13.1388 -13.1388 -13.1095 -13.1095 -13.0116 -13.0116 -12.9783 -12.9783 -12.8966 -12.8966 -12.8070 -12.8070 -12.7597 -12.7597 -12.6574 -12.6574 -12.4241 -12.4241 -12.3006 -12.3006 -12.1857 -12.1857 -12.1101 -12.1101 7.5571 7.5571 9.1235 9.1235 11.6253 11.6253 11.7857 11.7857 12.7994 12.7994 13.0202 13.0202 14.2544 14.2544 14.6040 14.6040 15.1692 15.1692 15.4709 15.4709 15.5577 15.5577 16.2217 16.2217 16.2738 16.2738 16.4179 16.4179 16.7358 16.7358 16.8821 16.8821 16.9055 16.9055 17.7754 17.7754 18.5002 18.5002 18.7760 18.7760 18.9080 18.9080 18.9786 18.9786 19.3911 19.3911 20.1347 20.1347 20.4378 20.4378 20.8937 20.8937 20.9644 20.9644 21.5444 21.5444 22.0433 22.0433 22.3209 22.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8710 0.8710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2350 ( 4184 PWs) bands (ev): -48.5705 -48.5705 -48.5443 -48.5443 -48.5294 -48.5294 -48.5289 -48.5289 -48.2149 -48.2149 -48.2027 -48.2027 -21.5139 -21.5139 -21.5081 -21.5081 -21.4786 -21.4786 -21.4660 -21.4660 -21.1515 -21.1515 -21.0711 -21.0711 -13.1593 -13.1593 -13.1052 -13.1052 -13.0274 -13.0274 -12.9826 -12.9826 -12.9103 -12.9103 -12.8163 -12.8163 -12.7716 -12.7716 -12.6648 -12.6648 -12.4239 -12.4239 -12.2979 -12.2979 -12.2279 -12.2279 -12.1355 -12.1355 7.8143 7.8143 9.2255 9.2255 11.6743 11.6743 11.9463 11.9463 13.0032 13.0032 13.0373 13.0373 14.4359 14.4359 14.7080 14.7080 15.2245 15.2245 15.4761 15.4761 15.4897 15.4897 15.9995 15.9995 16.1112 16.1112 16.2008 16.2008 16.5495 16.5495 16.6551 16.6551 16.8998 16.8998 17.5880 17.5880 17.8444 17.8444 18.0924 18.0924 18.9046 18.9046 19.6093 19.6093 20.0623 20.0623 20.3087 20.3087 20.5011 20.5011 20.7911 20.7911 20.9480 20.9480 21.1281 21.1281 21.5816 21.5816 22.4375 22.4375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4701 ( 4181 PWs) bands (ev): -48.5617 -48.5617 -48.5407 -48.5407 -48.5256 -48.5256 -48.5255 -48.5255 -48.2130 -48.2130 -48.2058 -48.2058 -21.5170 -21.5170 -21.5143 -21.5143 -21.4763 -21.4763 -21.4736 -21.4736 -21.1732 -21.1732 -21.1165 -21.1165 -13.2063 -13.2063 -13.1303 -13.1303 -13.0506 -13.0506 -12.9827 -12.9827 -12.9237 -12.9237 -12.8566 -12.8566 -12.7812 -12.7812 -12.6768 -12.6768 -12.4391 -12.4391 -12.3515 -12.3515 -12.2605 -12.2605 -12.1980 -12.1980 8.5145 8.5145 9.3869 9.3869 11.8106 11.8106 12.1492 12.1492 13.1857 13.1857 13.6557 13.6557 14.3273 14.3273 14.7329 14.7329 14.8808 14.8808 15.2258 15.2258 15.3668 15.3668 15.7861 15.7861 16.0554 16.0554 16.2022 16.2022 16.4641 16.4641 16.5275 16.5275 17.1506 17.1506 17.2462 17.2462 17.5063 17.5063 17.5668 17.5668 18.4748 18.4748 19.1475 19.1475 19.7034 19.7034 20.0491 20.0491 20.8618 20.8618 21.1974 21.1974 21.7383 21.7383 21.8293 21.8293 22.0698 22.0698 22.2274 22.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9776 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7051 ( 4168 PWs) bands (ev): -48.5528 -48.5528 -48.5371 -48.5371 -48.5220 -48.5220 -48.5216 -48.5216 -48.2110 -48.2110 -48.2091 -48.2091 -21.5259 -21.5259 -21.5235 -21.5235 -21.4863 -21.4863 -21.4537 -21.4537 -21.1952 -21.1952 -21.1686 -21.1686 -13.2665 -13.2665 -13.1655 -13.1655 -13.0465 -13.0465 -12.9839 -12.9839 -12.9477 -12.9477 -12.8809 -12.8809 -12.7928 -12.7928 -12.6725 -12.6725 -12.5243 -12.5243 -12.3633 -12.3633 -12.3083 -12.3083 -12.2303 -12.2303 9.4134 9.4134 9.4295 9.4295 12.0621 12.0621 12.1630 12.1630 13.1167 13.1167 13.8924 13.8924 13.9493 13.9493 14.3349 14.3349 14.8523 14.8523 14.9593 14.9593 15.5331 15.5331 15.6923 15.6923 16.0418 16.0418 16.2203 16.2203 16.5277 16.5277 16.7895 16.7895 16.9355 16.9355 17.5149 17.5149 17.6313 17.6313 17.9452 17.9452 18.3027 18.3027 18.3531 18.3531 19.7681 19.7681 19.8884 19.8884 21.1108 21.1108 21.2136 21.2136 21.7329 21.7329 22.2416 22.2416 22.6803 22.6803 22.8066 22.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.9402 ( 4130 PWs) bands (ev): -48.5490 -48.5490 -48.5355 -48.5355 -48.5204 -48.5204 -48.5200 -48.5200 -48.2105 -48.2105 -48.2102 -48.2102 -21.5301 -21.5301 -21.5277 -21.5277 -21.4903 -21.4903 -21.4408 -21.4408 -21.2044 -21.2044 -21.1934 -21.1934 -13.2939 -13.2939 -13.1796 -13.1796 -13.0353 -13.0353 -12.9775 -12.9775 -12.9635 -12.9635 -12.8984 -12.8984 -12.8001 -12.8001 -12.6824 -12.6824 -12.5070 -12.5070 -12.4445 -12.4445 -12.2690 -12.2690 -12.2617 -12.2617 9.3893 9.3893 9.9662 9.9662 12.1835 12.1835 12.3512 12.3512 12.4329 12.4329 13.6379 13.6379 14.1908 14.1908 14.4020 14.4020 14.5025 14.5025 15.1802 15.1802 15.6207 15.6207 15.6842 15.6842 16.0436 16.0436 16.2170 16.2170 16.5244 16.5244 16.6244 16.6244 17.1453 17.1453 17.6351 17.6351 17.7348 17.7348 17.8795 17.8795 17.9841 17.9841 18.9403 18.9403 20.0243 20.0243 20.1876 20.1876 20.4397 20.4397 20.7297 20.7297 22.2640 22.2640 22.7589 22.7589 23.0283 23.0283 23.1171 23.1171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4180 PWs) bands (ev): -48.5599 -48.5599 -48.5599 -48.5599 -48.5311 -48.5311 -48.5311 -48.5311 -48.2082 -48.2082 -48.2082 -48.2082 -21.5175 -21.5175 -21.5175 -21.5175 -21.4626 -21.4626 -21.4626 -21.4626 -21.0975 -21.0975 -21.0975 -21.0975 -13.0795 -13.0795 -13.0795 -13.0795 -13.0357 -13.0357 -13.0357 -13.0357 -12.8858 -12.8858 -12.8858 -12.8858 -12.6966 -12.6966 -12.6966 -12.6966 -12.3030 -12.3030 -12.3030 -12.3030 -12.1911 -12.1911 -12.1911 -12.1911 8.3022 8.3022 8.3022 8.3022 12.0021 12.0021 12.0021 12.0021 12.2425 12.2425 12.2425 12.2425 14.6053 14.6053 14.6053 14.6053 15.6376 15.6376 15.6376 15.6376 15.8143 15.8143 15.8143 15.8143 16.0053 16.0053 16.0053 16.0053 17.2391 17.2391 17.2391 17.2391 17.6439 17.6439 17.6439 17.6439 18.2702 18.2702 18.2702 18.2702 19.3475 19.3475 19.3475 19.3475 20.0709 20.0709 20.0709 20.0709 20.5725 20.5725 20.5725 20.5725 20.7911 20.7911 20.7911 20.7911 21.5579 21.5579 21.5579 21.5579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2350 ( 4178 PWs) bands (ev): -48.5574 -48.5574 -48.5574 -48.5574 -48.5295 -48.5295 -48.5295 -48.5295 -48.2085 -48.2085 -48.2085 -48.2085 -21.5186 -21.5186 -21.5177 -21.5177 -21.4656 -21.4656 -21.4647 -21.4647 -21.1118 -21.1118 -21.1105 -21.1105 -13.1387 -13.1387 -13.1015 -13.1015 -13.0111 -13.0111 -13.0024 -13.0024 -12.8938 -12.8938 -12.8867 -12.8867 -12.7125 -12.7125 -12.7021 -12.7021 -12.3569 -12.3569 -12.3477 -12.3477 -12.2070 -12.2070 -12.1643 -12.1643 8.5040 8.5040 8.5103 8.5103 11.8969 11.8969 11.9186 11.9186 12.5189 12.5189 12.5443 12.5443 14.7977 14.7977 14.8127 14.8127 15.5167 15.5167 15.5890 15.5890 15.7253 15.7253 15.7858 15.7858 15.9337 15.9337 15.9570 15.9570 17.0119 17.0119 17.0457 17.0457 17.2418 17.2418 17.2438 17.2438 17.9527 17.9527 17.9618 17.9618 19.1908 19.1908 19.2928 19.2928 20.1109 20.1109 20.2066 20.2066 20.4746 20.4746 20.5018 20.5018 21.0437 21.0437 21.0801 21.0801 22.0710 22.0710 22.0748 22.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4701 ( 4160 PWs) bands (ev): -48.5512 -48.5512 -48.5512 -48.5512 -48.5256 -48.5256 -48.5256 -48.5256 -48.2092 -48.2092 -48.2092 -48.2092 -21.5217 -21.5217 -21.5204 -21.5204 -21.4692 -21.4692 -21.4681 -21.4681 -21.1465 -21.1465 -21.1444 -21.1444 -13.1923 -13.1923 -13.1423 -13.1423 -13.0156 -13.0156 -12.9858 -12.9858 -12.9280 -12.9280 -12.8863 -12.8863 -12.7371 -12.7371 -12.7031 -12.7031 -12.4596 -12.4596 -12.3967 -12.3967 -12.2240 -12.2240 -12.1875 -12.1875 9.0198 9.0198 9.0261 9.0261 11.6899 11.6899 11.7206 11.7206 13.2656 13.2656 13.3491 13.3491 14.6389 14.6389 14.6403 14.6403 15.2143 15.2143 15.2883 15.2883 15.6865 15.6865 15.6909 15.6909 16.1780 16.1780 16.2706 16.2706 16.3374 16.3374 16.3938 16.3938 17.3203 17.3203 17.3559 17.3559 17.5856 17.5856 17.5880 17.5880 18.2556 18.2556 18.3013 18.3013 20.1950 20.1950 20.2427 20.2427 20.9590 20.9590 21.0270 21.0270 21.8293 21.8293 21.8365 21.8365 22.1197 22.1197 22.1669 22.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7051 ( 4166 PWs) bands (ev): -48.5452 -48.5452 -48.5452 -48.5452 -48.5215 -48.5215 -48.5215 -48.5215 -48.2100 -48.2100 -48.2100 -48.2100 -21.5271 -21.5271 -21.5262 -21.5262 -21.4677 -21.4677 -21.4672 -21.4672 -21.1834 -21.1834 -21.1819 -21.1819 -13.2111 -13.2111 -13.1803 -13.1803 -13.0371 -13.0371 -13.0004 -13.0004 -12.9745 -12.9745 -12.9158 -12.9158 -12.7465 -12.7465 -12.7292 -12.7292 -12.4565 -12.4565 -12.4010 -12.4010 -12.2743 -12.2743 -12.2572 -12.2572 9.5454 9.5454 9.5460 9.5460 11.7153 11.7153 11.7385 11.7385 13.5295 13.5295 13.5430 13.5430 14.1693 14.1693 14.3700 14.3700 15.3193 15.3193 15.3299 15.3299 15.6213 15.6213 15.6319 15.6319 15.7318 15.7318 15.9838 15.9838 16.5650 16.5650 16.6571 16.6571 17.3312 17.3312 17.3452 17.3452 17.4227 17.4227 17.4459 17.4459 17.9588 17.9588 17.9667 17.9667 20.8107 20.8107 20.9131 20.9131 21.4584 21.4584 21.5446 21.5446 22.0252 22.0252 22.0376 22.0376 22.6774 22.6774 22.8768 22.8768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.9402 ( 4140 PWs) bands (ev): -48.5427 -48.5427 -48.5427 -48.5427 -48.5197 -48.5197 -48.5197 -48.5197 -48.2103 -48.2103 -48.2103 -48.2103 -21.5297 -21.5297 -21.5297 -21.5297 -21.4649 -21.4649 -21.4649 -21.4649 -21.1990 -21.1990 -21.1990 -21.1990 -13.2031 -13.2031 -13.2031 -13.2031 -13.0349 -13.0349 -13.0349 -13.0349 -12.9645 -12.9645 -12.9645 -12.9645 -12.7480 -12.7480 -12.7480 -12.7480 -12.3798 -12.3798 -12.3798 -12.3798 -12.3271 -12.3271 -12.3271 -12.3271 9.7369 9.7369 9.7369 9.7369 12.0516 12.0516 12.0516 12.0516 12.8141 12.8141 12.8141 12.8141 14.8290 14.8290 14.8290 14.8290 15.2214 15.2214 15.2214 15.2214 15.3949 15.3949 15.3949 15.3949 16.1043 16.1043 16.1043 16.1043 16.3208 16.3208 16.3208 16.3208 17.0965 17.0965 17.0965 17.0965 17.4212 17.4212 17.4212 17.4212 18.4008 18.4008 18.4008 18.4008 21.4451 21.4451 21.4451 21.4451 21.7400 21.7400 21.7400 21.7400 22.3225 22.3225 22.3225 22.3225 22.5005 22.5005 22.5005 22.5005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4167 PWs) bands (ev): -48.5689 -48.5689 -48.5465 -48.5465 -48.5353 -48.5353 -48.5310 -48.5310 -48.2133 -48.2133 -48.2032 -48.2032 -21.5292 -21.5292 -21.5167 -21.5167 -21.4641 -21.4641 -21.4448 -21.4448 -21.1320 -21.1320 -21.0680 -21.0680 -13.1411 -13.1411 -13.0942 -13.0942 -13.0228 -13.0228 -12.9624 -12.9624 -12.9171 -12.9171 -12.8018 -12.8018 -12.7368 -12.7368 -12.6591 -12.6591 -12.4602 -12.4602 -12.2659 -12.2659 -12.2222 -12.2222 -12.0989 -12.0989 7.8222 7.8222 9.0344 9.0344 11.0403 11.0403 11.8915 11.8915 12.3232 12.3232 13.4232 13.4232 13.9542 13.9542 14.9193 14.9193 15.0040 15.0040 15.5921 15.5921 16.1616 16.1616 16.2623 16.2623 16.3690 16.3690 16.5551 16.5551 16.7702 16.7702 16.8320 16.8320 17.0132 17.0132 17.9696 17.9696 18.3304 18.3304 18.6162 18.6162 18.9248 18.9248 19.1625 19.1625 19.6596 19.6596 19.9512 19.9512 20.3224 20.3224 20.5528 20.5528 20.7922 20.7922 21.2779 21.2779 21.6118 21.6118 22.1327 22.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2350 ( 4172 PWs) bands (ev): -48.5657 -48.5657 -48.5452 -48.5452 -48.5333 -48.5333 -48.5294 -48.5294 -48.2128 -48.2128 -48.2042 -48.2042 -21.5271 -21.5271 -21.5180 -21.5180 -21.4665 -21.4665 -21.4508 -21.4508 -21.1421 -21.1421 -21.0843 -21.0843 -13.1530 -13.1530 -13.1073 -13.1073 -13.0152 -13.0152 -12.9712 -12.9712 -12.9264 -12.9264 -12.8105 -12.8105 -12.7739 -12.7739 -12.6668 -12.6668 -12.4383 -12.4383 -12.3103 -12.3103 -12.2207 -12.2207 -12.1306 -12.1306 8.0632 8.0632 9.1550 9.1550 11.2169 11.2169 11.8740 11.8740 12.5606 12.5606 13.5752 13.5752 13.9515 13.9515 15.0130 15.0130 15.2481 15.2481 15.3471 15.3471 15.8774 15.8774 16.1569 16.1569 16.2715 16.2715 16.3101 16.3101 16.5215 16.5215 16.8463 16.8463 16.9533 16.9533 17.8533 17.8533 17.9401 17.9401 18.1318 18.1318 18.6562 18.6562 19.2703 19.2703 19.7922 19.7922 19.9265 19.9265 20.2726 20.2726 20.8321 20.8321 21.1423 21.1423 21.6183 21.6183 21.8068 21.8068 22.3784 22.3784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4701 ( 4171 PWs) bands (ev): -48.5579 -48.5579 -48.5420 -48.5420 -48.5281 -48.5281 -48.5256 -48.5256 -48.2118 -48.2118 -48.2066 -48.2066 -21.5243 -21.5243 -21.5209 -21.5209 -21.4685 -21.4685 -21.4640 -21.4640 -21.1667 -21.1667 -21.1262 -21.1262 -13.1942 -13.1942 -13.1173 -13.1173 -13.0456 -13.0456 -12.9774 -12.9774 -12.9267 -12.9267 -12.8760 -12.8760 -12.7867 -12.7867 -12.6932 -12.6932 -12.4367 -12.4367 -12.3555 -12.3555 -12.2556 -12.2556 -12.1939 -12.1939 8.7106 8.7106 9.3875 9.3875 11.6068 11.6068 11.8216 11.8216 13.0625 13.0625 13.8331 13.8331 13.9746 13.9746 14.8197 14.8197 15.0322 15.0322 15.2400 15.2400 15.7770 15.7770 15.9351 15.9351 16.0814 16.0814 16.2682 16.2682 16.3417 16.3417 16.7009 16.7009 17.1452 17.1452 17.2404 17.2404 17.5124 17.5124 17.6795 17.6795 18.2773 18.2773 18.5302 18.5302 19.6929 19.6929 20.4966 20.4966 20.7793 20.7793 21.3585 21.3585 21.6820 21.6820 21.9972 21.9972 22.2343 22.2343 22.5425 22.5425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4256 0.4256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7051 ( 4148 PWs) bands (ev): -48.5502 -48.5502 -48.5388 -48.5388 -48.5230 -48.5230 -48.5215 -48.5215 -48.2107 -48.2107 -48.2093 -48.2093 -21.5270 -21.5270 -21.5232 -21.5232 -21.4802 -21.4802 -21.4572 -21.4572 -21.1921 -21.1921 -21.1732 -21.1732 -13.2393 -13.2393 -13.1394 -13.1394 -13.0678 -13.0678 -12.9839 -12.9839 -12.9505 -12.9505 -12.9001 -12.9001 -12.8077 -12.8077 -12.7152 -12.7152 -12.4761 -12.4761 -12.3384 -12.3384 -12.3234 -12.3234 -12.2410 -12.2410 9.5084 9.5084 9.5270 9.5270 11.8534 11.8534 11.9397 11.9397 13.0435 13.0435 13.4067 13.4067 14.3346 14.3346 14.7311 14.7311 15.0126 15.0126 15.0882 15.0882 15.4418 15.4418 15.8617 15.8617 15.9560 15.9560 16.3706 16.3706 16.5632 16.5632 16.6021 16.6021 16.9392 16.9392 17.3949 17.3949 17.4665 17.4665 17.6020 17.6020 17.8573 17.8573 18.2490 18.2490 20.2734 20.2734 20.4897 20.4897 21.3914 21.3914 21.6319 21.6319 21.7952 21.7952 22.3494 22.3494 22.6583 22.6583 22.8945 22.8946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.9402 ( 4166 PWs) bands (ev): -48.5470 -48.5470 -48.5375 -48.5375 -48.5209 -48.5209 -48.5197 -48.5197 -48.2105 -48.2105 -48.2103 -48.2103 -21.5298 -21.5298 -21.5242 -21.5242 -21.4861 -21.4861 -21.4495 -21.4495 -21.2031 -21.2031 -21.1952 -21.1952 -13.2606 -13.2606 -13.1507 -13.1507 -13.0688 -13.0688 -12.9863 -12.9863 -12.9678 -12.9678 -12.9052 -12.9052 -12.8254 -12.8254 -12.7238 -12.7238 -12.4646 -12.4646 -12.3931 -12.3931 -12.2976 -12.2976 -12.2718 -12.2718 9.5263 9.5263 9.9661 9.9661 12.0295 12.0295 12.1243 12.1243 12.3785 12.3785 13.4104 13.4104 14.4240 14.4240 14.6159 14.6159 14.9460 14.9460 15.1904 15.1904 15.6399 15.6399 15.8467 15.8467 16.1110 16.1110 16.1297 16.1297 16.3535 16.3535 16.5210 16.5210 17.0903 17.0903 17.3587 17.3587 17.4382 17.4382 17.5444 17.5444 17.7800 17.7800 18.6338 18.6338 20.6927 20.6927 20.7611 20.7611 21.1936 21.1936 21.2858 21.2858 22.3138 22.3138 22.6148 22.6148 23.1391 23.1392 23.1988 23.1988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4186 PWs) bands (ev): -48.5564 -48.5564 -48.5564 -48.5564 -48.5348 -48.5348 -48.5348 -48.5348 -48.2080 -48.2080 -48.2080 -48.2080 -21.5323 -21.5323 -21.5323 -21.5323 -21.4434 -21.4434 -21.4434 -21.4434 -21.1020 -21.1020 -21.1020 -21.1020 -13.1149 -13.1149 -13.1149 -13.1149 -13.0045 -13.0045 -13.0045 -13.0045 -12.8516 -12.8516 -12.8516 -12.8516 -12.6916 -12.6916 -12.6916 -12.6916 -12.3959 -12.3959 -12.3959 -12.3959 -12.1347 -12.1347 -12.1347 -12.1347 8.4843 8.4843 8.4843 8.4843 11.1311 11.1311 11.1311 11.1311 12.7553 12.7553 12.7553 12.7553 14.6789 14.6789 14.6789 14.6789 15.4355 15.4355 15.4355 15.4355 15.9204 15.9204 15.9204 15.9204 16.6530 16.6530 16.6530 16.6530 17.2908 17.2908 17.2908 17.2908 17.5055 17.5055 17.5055 17.5055 18.4098 18.4098 18.4098 18.4098 18.8390 18.8390 18.8390 18.8390 20.1333 20.1333 20.1333 20.1333 20.3371 20.3371 20.3371 20.3371 20.8625 20.8625 20.8625 20.8625 21.6412 21.6412 21.6412 21.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2350 ( 4178 PWs) bands (ev): -48.5542 -48.5542 -48.5542 -48.5542 -48.5329 -48.5329 -48.5329 -48.5329 -48.2083 -48.2083 -48.2083 -48.2083 -21.5312 -21.5312 -21.5309 -21.5309 -21.4484 -21.4484 -21.4481 -21.4481 -21.1156 -21.1156 -21.1146 -21.1146 -13.1361 -13.1361 -13.1130 -13.1130 -13.0122 -13.0122 -12.9961 -12.9961 -12.8753 -12.8753 -12.8513 -12.8513 -12.7295 -12.7295 -12.7038 -12.7038 -12.4044 -12.4044 -12.3860 -12.3860 -12.1717 -12.1717 -12.1475 -12.1475 8.6721 8.6721 8.6776 8.6776 11.2559 11.2559 11.2640 11.2640 12.8894 12.8894 12.8996 12.8996 14.6987 14.6987 14.7115 14.7115 15.3570 15.3570 15.4080 15.4080 15.8522 15.8522 15.8702 15.8702 16.4442 16.4442 16.4457 16.4457 17.0411 17.0411 17.0514 17.0514 17.3727 17.3727 17.3818 17.3818 18.0566 18.0566 18.0776 18.0776 18.8270 18.8270 18.8638 18.8638 19.6237 19.6237 19.6285 19.6285 20.7546 20.7546 20.8091 20.8091 21.4312 21.4312 21.5009 21.5009 21.9438 21.9438 21.9814 21.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4701 ( 4164 PWs) bands (ev): -48.5490 -48.5490 -48.5490 -48.5490 -48.5279 -48.5279 -48.5279 -48.5279 -48.2091 -48.2091 -48.2091 -48.2091 -21.5283 -21.5283 -21.5277 -21.5277 -21.4594 -21.4594 -21.4590 -21.4590 -21.1488 -21.1488 -21.1473 -21.1473 -13.1650 -13.1650 -13.1322 -13.1322 -13.0108 -13.0108 -13.0068 -13.0068 -12.9054 -12.9054 -12.8996 -12.8996 -12.7626 -12.7626 -12.7476 -12.7476 -12.4131 -12.4131 -12.3841 -12.3841 -12.2319 -12.2319 -12.2009 -12.2009 9.1467 9.1467 9.1520 9.1520 11.4537 11.4537 11.4725 11.4725 13.2590 13.2590 13.3293 13.3293 14.3590 14.3590 14.4192 14.4192 15.3585 15.3585 15.4688 15.4688 15.8535 15.8535 15.8852 15.8852 16.2008 16.2008 16.2629 16.2629 16.5925 16.5925 16.6010 16.6010 17.2714 17.2714 17.3112 17.3112 17.5897 17.5897 17.6140 17.6140 18.0281 18.0281 18.0805 18.0805 20.1941 20.1941 20.2301 20.2301 21.2167 21.2167 21.2197 21.2197 21.8769 21.8769 21.9311 21.9311 22.3768 22.3768 22.3790 22.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7051 ( 4164 PWs) bands (ev): -48.5442 -48.5442 -48.5442 -48.5442 -48.5226 -48.5226 -48.5226 -48.5226 -48.2100 -48.2100 -48.2100 -48.2100 -21.5259 -21.5259 -21.5255 -21.5255 -21.4676 -21.4676 -21.4674 -21.4674 -21.1841 -21.1841 -21.1829 -21.1829 -13.1798 -13.1798 -13.1637 -13.1637 -13.0290 -13.0290 -13.0256 -13.0256 -12.9558 -12.9558 -12.9266 -12.9266 -12.7881 -12.7881 -12.7758 -12.7758 -12.4003 -12.4003 -12.3860 -12.3860 -12.2891 -12.2891 -12.2653 -12.2653 9.6317 9.6317 9.6318 9.6318 11.6293 11.6293 11.6466 11.6466 13.1803 13.1803 13.2413 13.2413 14.5266 14.5266 14.5419 14.5419 15.1766 15.1766 15.3161 15.3161 15.6639 15.6639 15.7981 15.7981 16.1669 16.1669 16.2371 16.2371 16.5835 16.5835 16.6508 16.6508 17.0779 17.0779 17.1369 17.1369 17.2829 17.2829 17.3112 17.3112 17.7476 17.7476 17.8028 17.8028 21.0451 21.0451 21.1662 21.1662 21.5973 21.5973 21.6886 21.6886 22.2203 22.2203 22.2643 22.2643 22.7577 22.7577 22.9018 22.9018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.9402 ( 4156 PWs) bands (ev): -48.5422 -48.5422 -48.5422 -48.5422 -48.5203 -48.5203 -48.5203 -48.5203 -48.2104 -48.2104 -48.2104 -48.2104 -21.5255 -21.5255 -21.5255 -21.5255 -21.4693 -21.4693 -21.4693 -21.4693 -21.1991 -21.1991 -21.1991 -21.1991 -13.1805 -13.1805 -13.1805 -13.1805 -13.0376 -13.0376 -13.0376 -13.0376 -12.9609 -12.9609 -12.9609 -12.9609 -12.7881 -12.7881 -12.7881 -12.7881 -12.3795 -12.3795 -12.3795 -12.3795 -12.3116 -12.3116 -12.3116 -12.3116 9.8197 9.8197 9.8197 9.8197 11.8263 11.8263 11.8263 11.8263 12.8404 12.8404 12.8404 12.8404 14.8424 14.8424 14.8424 14.8424 15.2291 15.2291 15.2291 15.2291 15.6776 15.6776 15.6776 15.6776 16.2294 16.2294 16.2294 16.2294 16.3866 16.3866 16.3866 16.3866 17.0188 17.0188 17.0188 17.0188 17.1606 17.1606 17.1606 17.1606 17.9940 17.9940 17.9940 17.9940 21.5536 21.5536 21.5536 21.5536 22.0988 22.0988 22.0988 22.0988 22.4359 22.4359 22.4359 22.4359 22.7909 22.7909 22.7909 22.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4196 PWs) bands (ev): -48.5508 -48.5508 -48.5508 -48.5508 -48.5407 -48.5407 -48.5407 -48.5407 -48.2077 -48.2077 -48.2077 -48.2077 -21.5426 -21.5426 -21.5426 -21.5426 -21.4285 -21.4285 -21.4285 -21.4285 -21.1068 -21.1068 -21.1068 -21.1068 -13.1360 -13.1360 -13.1360 -13.1360 -12.9830 -12.9830 -12.9830 -12.9830 -12.8262 -12.8262 -12.8262 -12.8262 -12.6658 -12.6658 -12.6658 -12.6658 -12.4806 -12.4806 -12.4806 -12.4806 -12.1029 -12.1029 -12.1029 -12.1029 8.7279 8.7279 8.7279 8.7279 10.5687 10.5687 10.5687 10.5687 12.8748 12.8748 12.8748 12.8748 14.8779 14.8779 14.8779 14.8779 15.2949 15.2949 15.2949 15.2949 16.0217 16.0217 16.0217 16.0217 16.9780 16.9780 16.9780 16.9780 17.6688 17.6688 17.6688 17.6688 17.7418 17.7418 17.7418 17.7418 17.9266 17.9266 17.9266 17.9266 18.4325 18.4325 18.4325 18.4325 20.0450 20.0450 20.0450 20.0450 20.5949 20.5949 20.5949 20.5949 20.9458 20.9458 20.9458 20.9458 21.4583 21.4583 21.4583 21.4584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2350 ( 4188 PWs) bands (ev): -48.5495 -48.5495 -48.5495 -48.5495 -48.5379 -48.5379 -48.5379 -48.5379 -48.2081 -48.2081 -48.2081 -48.2081 -21.5402 -21.5402 -21.5402 -21.5402 -21.4352 -21.4352 -21.4352 -21.4352 -21.1193 -21.1193 -21.1193 -21.1193 -13.1294 -13.1294 -13.1294 -13.1294 -12.9987 -12.9987 -12.9987 -12.9987 -12.8367 -12.8367 -12.8367 -12.8367 -12.7273 -12.7273 -12.7273 -12.7273 -12.4320 -12.4320 -12.4320 -12.4320 -12.1407 -12.1407 -12.1407 -12.1407 8.8941 8.8941 8.8941 8.8941 10.7607 10.7607 10.7607 10.7607 13.0601 13.0601 13.0601 13.0601 14.6946 14.6946 14.6946 14.6946 15.1849 15.1849 15.1849 15.1849 16.0196 16.0196 16.0196 16.0196 16.9715 16.9715 16.9715 16.9715 17.2069 17.2069 17.2069 17.2069 17.3471 17.3471 17.3471 17.3471 18.0086 18.0086 18.0086 18.0086 18.2735 18.2735 18.2735 18.2735 20.0881 20.0881 20.0881 20.0881 20.6120 20.6120 20.6120 20.6120 21.3484 21.3484 21.3484 21.3484 21.8806 21.8806 21.8806 21.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4701 ( 4148 PWs) bands (ev): -48.5462 -48.5462 -48.5462 -48.5462 -48.5309 -48.5309 -48.5309 -48.5309 -48.2089 -48.2089 -48.2089 -48.2089 -21.5332 -21.5332 -21.5332 -21.5332 -21.4512 -21.4512 -21.4512 -21.4512 -21.1506 -21.1506 -21.1506 -21.1506 -13.1225 -13.1225 -13.1225 -13.1225 -13.0252 -13.0252 -13.0252 -13.0252 -12.8912 -12.8912 -12.8912 -12.8912 -12.7916 -12.7916 -12.7916 -12.7916 -12.3706 -12.3706 -12.3706 -12.3706 -12.2294 -12.2294 -12.2294 -12.2294 9.3049 9.3049 9.3049 9.3049 11.1739 11.1739 11.1739 11.1739 13.6176 13.6176 13.6176 13.6176 13.7948 13.7948 13.7948 13.7948 15.7832 15.7832 15.7832 15.7832 15.9562 15.9562 15.9562 15.9562 16.2210 16.2210 16.2210 16.2210 16.7848 16.7848 16.7848 16.7848 17.3585 17.3585 17.3585 17.3585 17.4287 17.4287 17.4287 17.4287 17.8276 17.8276 17.8276 17.8276 20.4340 20.4340 20.4340 20.4340 21.6090 21.6090 21.6090 21.6090 21.7880 21.7880 21.7880 21.7880 22.3337 22.3337 22.3337 22.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7051 ( 4120 PWs) bands (ev): -48.5429 -48.5429 -48.5429 -48.5429 -48.5238 -48.5238 -48.5238 -48.5238 -48.2099 -48.2099 -48.2099 -48.2099 -21.5245 -21.5245 -21.5245 -21.5245 -21.4674 -21.4674 -21.4674 -21.4674 -21.1841 -21.1841 -21.1841 -21.1841 -13.1380 -13.1380 -13.1380 -13.1380 -13.0398 -13.0398 -13.0398 -13.0398 -12.9421 -12.9421 -12.9421 -12.9421 -12.8204 -12.8204 -12.8204 -12.8204 -12.3570 -12.3570 -12.3570 -12.3570 -12.2947 -12.2947 -12.2947 -12.2947 9.7333 9.7333 9.7333 9.7333 11.4954 11.4954 11.4954 11.4954 13.1129 13.1129 13.1129 13.1129 14.4498 14.4498 14.4498 14.4498 15.3824 15.3824 15.3824 15.3824 15.8927 15.8927 15.8927 15.8927 16.4997 16.4997 16.4997 16.4997 16.7436 16.7436 16.7436 16.7436 16.8729 16.8729 16.8729 16.8729 17.1516 17.1516 17.1516 17.1516 17.4032 17.4032 17.4032 17.4032 21.4764 21.4764 21.4764 21.4764 21.8081 21.8081 21.8081 21.8081 22.6422 22.6422 22.6422 22.6422 22.7667 22.7667 22.7667 22.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.9402 ( 4112 PWs) bands (ev): -48.5416 -48.5416 -48.5416 -48.5416 -48.5208 -48.5208 -48.5208 -48.5208 -48.2103 -48.2103 -48.2103 -48.2103 -21.5201 -21.5201 -21.5201 -21.5201 -21.4742 -21.4742 -21.4742 -21.4742 -21.1989 -21.1989 -21.1989 -21.1989 -13.1527 -13.1527 -13.1527 -13.1527 -13.0410 -13.0410 -13.0410 -13.0410 -12.9588 -12.9588 -12.9588 -12.9588 -12.8280 -12.8280 -12.8280 -12.8280 -12.3817 -12.3817 -12.3817 -12.3817 -12.2953 -12.2953 -12.2953 -12.2953 9.9180 9.9180 9.9180 9.9180 11.5992 11.5992 11.5992 11.5992 12.8713 12.8713 12.8713 12.8713 14.8899 14.8899 14.8899 14.8899 15.1861 15.1861 15.1861 15.1861 15.8809 15.8809 15.8809 15.8809 16.4889 16.4889 16.4889 16.4889 16.6596 16.6596 16.6596 16.6596 16.9698 16.9698 16.9698 16.9698 17.0339 17.0339 17.0339 17.0339 17.1745 17.1745 17.1745 17.1745 21.6188 21.6188 21.6188 21.6188 22.3821 22.3821 22.3821 22.3821 23.0445 23.0445 23.0445 23.0445 23.1428 23.1428 23.1428 23.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.5261 ev ! total energy = -869.36773391 Ry Harris-Foulkes estimate = -869.36773391 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.66818522 Ry hartree contribution = 87.88068287 Ry xc contribution = -257.30480156 Ry ewald contribution = -624.27528008 Ry smearing contrib. (-TS) = -0.00014993 Ry convergence has been achieved in 9 iterations Writing output data file Ta3B2.save init_run : 3.11s CPU 3.23s WALL ( 1 calls) electrons : 76.26s CPU 77.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 2.89s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 66.41s CPU 67.34s WALL ( 9 calls) sum_band : 9.01s CPU 9.09s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.04s WALL ( 10 calls) newd : 0.84s CPU 0.86s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 570 calls) cegterg : 64.10s CPU 64.92s WALL ( 270 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.06s WALL ( 270 calls) addusdens : 0.32s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 34.52s CPU 35.06s WALL ( 1228 calls) s_psi : 4.07s CPU 3.99s WALL ( 1228 calls) g_psi : 0.09s CPU 0.07s WALL ( 928 calls) cdiaghg : 21.15s CPU 21.33s WALL ( 1198 calls) cegterg:over : 2.45s CPU 2.55s WALL ( 928 calls) cegterg:upda : 1.74s CPU 1.85s WALL ( 928 calls) cegterg:last : 0.74s CPU 0.71s WALL ( 270 calls) cdiaghg:chol : 1.28s CPU 1.28s WALL ( 1198 calls) cdiaghg:inve : 0.96s CPU 0.92s WALL ( 1198 calls) cdiaghg:para : 1.64s CPU 1.72s WALL ( 2396 calls) Called by h_psi: h_psi:vloc : 25.91s CPU 26.36s WALL ( 1228 calls) h_psi:vnl : 8.47s CPU 8.59s WALL ( 1228 calls) add_vuspsi : 4.59s CPU 4.66s WALL ( 1228 calls) General routines calbec : 5.34s CPU 5.39s WALL ( 1498 calls) fft : 0.10s CPU 0.08s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 28.82s CPU 29.24s WALL ( 377556 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 11.62s CPU 11.86s WALL ( 377926 calls) PWSCF : 1m23.29s CPU 1m25.97s WALL This run was terminated on: 13:45:14 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=